#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:03:03 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7232604
loop_
_publ_author_name
'Zhao, Yanxin'
'Chen, Shumin'
'Ji, Yanfang'
'Singh, Vikram'
'Ma, Pengtao'
'Lu, Jingkun'
'Niu, Jingyang'
'Wang, Jingping'
_publ_section_title
;
 Ln(iii)-Containing polyoxomolybdates based on β-{Mo8O28}: microwave
 synthesis and optical and magnetic properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3627
_journal_paper_doi               10.1039/C9CE00229D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'Er2 Mo8 O37, 8(O)'
_chemical_formula_sum            'Er2 Mo8 O45'
_chemical_formula_weight         1822.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-04 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.642(2)
_cell_angle_beta                 98.969(2)
_cell_angle_gamma                102.623(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2905(12)
_cell_length_b                   10.3007(13)
_cell_length_c                   10.7373(14)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.154
_cell_measurement_theta_min      2.728
_cell_volume                     989.4(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5117
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    6.758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0766 before and 0.0356 after correction. The Ratio of minimum to maximum transmission is 0.6625. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+3.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2860
_reflns_number_total             3493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00229d2.cif
_cod_data_source_block           mpt11184_0m
_cod_depositor_comments
'Adding full bibliography for 7232603--7232604.cif.'
_cod_database_code               7232604
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: O9W(0.5) O10W(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Er1 Er 0.39129(5) 0.60901(4) 0.28754(4) 0.01670(16) Uani 1 1 d . . .
Mo1 Mo -0.13785(9) 0.95069(8) 0.59372(8) 0.0125(2) Uani 1 1 d . . .
Mo2 Mo 0.36285(9) 0.85845(8) 0.55546(8) 0.0138(2) Uani 1 1 d . . .
Mo3 Mo -0.21902(9) 0.86234(8) 0.29270(8) 0.0142(2) Uani 1 1 d . . .
Mo4 Mo 0.03873(9) 0.70331(8) 0.40114(8) 0.0140(2) Uani 1 1 d . . .
O1 O 0.0118(7) 0.9659(6) 0.7165(6) 0.0171(15) Uani 1 1 d . . .
O2 O -0.2711(8) 0.8218(7) 0.6330(7) 0.0229(16) Uani 1 1 d . . .
O3 O -0.2062(7) 1.1032(6) 0.6234(7) 0.0165(15) Uani 1 1 d . . .
O4 O -0.2515(7) 0.9883(6) 0.4111(6) 0.0150(14) Uani 1 1 d . . .
O5 O -0.0553(7) 0.8656(6) 0.4658(6) 0.0139(14) Uani 1 1 d . . .
O6 O -0.3602(8) 0.7293(7) 0.3172(7) 0.0217(16) Uani 1 1 d . . .
O7 O -0.2825(8) 0.9151(8) 0.1505(7) 0.0293(18) Uani 1 1 d . . .
O8 O -0.0800(7) 0.7621(6) 0.2507(6) 0.0165(15) Uani 1 1 d . . .
O9 O -0.1011(8) 0.5809(7) 0.4393(7) 0.0244(17) Uani 1 1 d . . .
O10 O 0.1642(7) 0.7404(6) 0.5587(7) 0.0174(15) Uani 1 1 d . . .
O11 O 0.1460(7) 0.6216(7) 0.3227(7) 0.0193(15) Uani 1 1 d . . .
O12 O 0.4335(8) 0.8507(8) 0.7092(7) 0.0266(17) Uani 1 1 d . . .
O13 O 0.500000 1.000000 0.500000 0.022(2) Uani 1 2 d S T P
O14 O 0.4161(7) 0.7320(7) 0.4767(7) 0.0186(15) Uani 1 1 d . . .
O1W O 0.3329(8) 0.4475(7) 0.4350(8) 0.0284(18) Uani 1 1 d . . .
O2W O 0.5371(9) 0.4478(7) 0.2837(8) 0.0287(18) Uani 1 1 d . . .
O3W O 0.3545(9) 0.8098(8) 0.2081(8) 0.0326(19) Uani 1 1 d . . .
O4W O 0.2165(9) 0.4420(8) 0.1620(8) 0.037(2) Uani 1 1 d . . .
O5W O 0.4490(9) 0.6108(8) 0.0799(7) 0.0292(18) Uani 1 1 d . . .
O6W O 0.7597(10) 0.4983(9) 0.1368(9) 0.045(2) Uani 1 1 d . . .
O7W O 0.9378(11) 0.3233(11) 0.2127(10) 0.054(3) Uani 1 1 d . . .
O8W O 0.3470(14) 0.2390(11) 0.0832(10) 0.066(3) Uani 1 1 d . . .
O9W O 0.004(3) 0.862(2) 0.010(2) 0.067(6) Uiso 0.5 1 d . . .
O10W O 0.351(3) 0.865(3) -0.033(2) 0.081(7) Uiso 0.5 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Er1 O11 142.6(2) 1_655 .
O6 Er1 O1W 115.7(3) 1_655 .
O6 Er1 O2W 74.5(3) 1_655 .
O6 Er1 O5W 77.5(3) 1_655 .
O14 Er1 O6 76.5(2) . 1_655
O14 Er1 O11 72.0(2) . .
O14 Er1 O1W 75.8(3) . .
O14 Er1 O2W 117.6(3) . .
O14 Er1 O4W 139.3(3) . .
O14 Er1 O5W 145.9(3) . .
O1W Er1 O11 75.5(3) . .
O1W Er1 O2W 69.4(3) . .
O1W Er1 O5W 136.2(3) . .
O2W Er1 O11 138.9(2) . .
O2W Er1 O5W 75.5(3) . .
O3W Er1 O6 80.7(3) . 1_655
O3W Er1 O11 74.6(3) . .
O3W Er1 O14 80.4(3) . .
O3W Er1 O1W 146.3(3) . .
O3W Er1 O2W 144.0(3) . .
O3W Er1 O4W 106.3(3) . .
O3W Er1 O5W 74.0(3) . .
O4W Er1 O6 143.8(3) . 1_655
O4W Er1 O11 71.4(3) . .
O4W Er1 O1W 78.4(3) . .
O4W Er1 O2W 80.8(3) . .
O4W Er1 O5W 70.9(3) . .
O5W Er1 O11 120.5(3) . .
O1 Mo1 O3 101.3(3) . .
O1 Mo1 O4 156.2(3) . .
O1 Mo1 O5 98.2(3) . .
O1 Mo1 O5 75.8(3) . 2_576
O2 Mo1 O1 104.5(3) . .
O2 Mo1 O3 105.0(3) . .
O2 Mo1 O4 99.0(3) . .
O2 Mo1 O5 179.1(3) . 2_576
O2 Mo1 O5 102.2(3) . .
O3 Mo1 O4 76.1(3) . .
O3 Mo1 O5 141.0(3) . .
O3 Mo1 O5 75.8(2) . 2_576
O4 Mo1 O5 80.7(2) . 2_576
O5 Mo1 O4 72.5(3) . .
O5 Mo1 O5 76.8(3) . 2_576
O4 Mo2 O3 68.1(2) 2_576 2_576
O10 Mo2 O3 73.0(3) . 2_576
O10 Mo2 O4 83.5(3) . 2_576
O12 Mo2 O3 160.2(3) . 2_576
O12 Mo2 O4 94.1(3) . 2_576
O12 Mo2 O10 97.2(3) . .
O12 Mo2 O13 103.5(3) . .
O12 Mo2 O14 105.6(4) . .
O13 Mo2 O3 83.44(16) . 2_576
O13 Mo2 O4 82.87(18) . 2_576
O13 Mo2 O10 155.9(2) . .
O14 Mo2 O3 91.9(3) . 2_576
O14 Mo2 O4 160.0(3) . 2_576
O14 Mo2 O10 90.2(3) . .
O14 Mo2 O13 96.0(2) . .
O4 Mo3 O1 80.3(3) . 2_576
O4 Mo3 O5 72.4(3) . .
O4 Mo3 O8 144.7(3) . .
O5 Mo3 O1 71.5(2) . 2_576
O6 Mo3 O1 172.6(3) . 2_576
O6 Mo3 O4 98.3(3) . .
O6 Mo3 O5 101.2(3) . .
O6 Mo3 O8 97.9(3) . .
O7 Mo3 O1 83.4(3) . 2_576
O7 Mo3 O4 104.3(3) . .
O7 Mo3 O5 154.8(3) . .
O7 Mo3 O6 104.0(4) . .
O7 Mo3 O8 101.9(3) . .
O8 Mo3 O1 79.6(3) . 2_576
O8 Mo3 O5 73.8(3) . .
O5 Mo4 O3 74.0(2) . 2_576
O8 Mo4 O3 82.7(3) . 2_576
O8 Mo4 O5 72.7(3) . .
O9 Mo4 O3 167.5(3) . 2_576
O9 Mo4 O5 93.9(3) . .
O9 Mo4 O8 96.9(3) . .
O9 Mo4 O10 100.5(3) . .
O9 Mo4 O11 105.4(3) . .
O10 Mo4 O3 75.3(3) . 2_576
O10 Mo4 O5 82.9(3) . .
O10 Mo4 O8 150.9(3) . .
O11 Mo4 O3 87.0(3) . 2_576
O11 Mo4 O5 159.7(3) . .
O11 Mo4 O8 98.1(3) . .
O11 Mo4 O10 99.6(3) . .
Mo1 O1 Mo3 116.7(3) . 2_576
Mo1 O3 Mo2 109.0(3) . 2_576
Mo1 O3 Mo4 113.5(3) . 2_576
Mo4 O3 Mo2 90.2(2) 2_576 2_576
Mo2 O4 Mo1 105.5(3) 2_576 .
Mo3 O4 Mo1 107.0(3) . .
Mo3 O4 Mo2 147.2(4) . 2_576
Mo1 O5 Mo1 103.2(2) . 2_576
Mo1 O5 Mo3 103.5(3) . .
Mo1 O5 Mo4 151.1(4) . .
Mo3 O5 Mo1 95.8(2) . 2_576
Mo4 O5 Mo1 96.1(2) . 2_576
Mo4 O5 Mo3 95.7(2) . .
Mo3 O6 Er1 153.4(4) . 1_455
Mo3 O8 Mo4 113.3(3) . .
Mo4 O10 Mo2 115.2(3) . .
Mo4 O11 Er1 147.1(4) . .
Mo2 O13 Mo2 180.00(4) 2_676 .
Mo2 O14 Er1 146.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O6 2.341(7) 1_655
Er1 O11 2.397(7) .
Er1 O14 2.335(7) .
Er1 O1W 2.346(7) .
Er1 O2W 2.366(7) .
Er1 O3W 2.319(8) .
Er1 O4W 2.336(7) .
Er1 O5W 2.372(8) .
Mo1 O1 1.739(7) .
Mo1 O2 1.711(7) .
Mo1 O3 1.860(6) .
Mo1 O4 2.159(7) .
Mo1 O5 1.960(6) .
Mo1 O5 2.472(6) 2_576
Mo2 O3 2.315(7) 2_576
Mo2 O4 2.123(6) 2_576
Mo2 O10 1.981(7) .
Mo2 O12 1.689(8) .
Mo2 O13 1.8836(8) .
Mo2 O14 1.745(7) .
Mo3 O1 2.328(7) 2_576
Mo3 O4 1.909(6) .
Mo3 O5 2.206(7) .
Mo3 O6 1.732(7) .
Mo3 O7 1.689(8) .
Mo3 O8 1.921(6) .
Mo4 O3 2.290(7) 2_576
Mo4 O5 2.200(6) .
Mo4 O8 1.987(7) .
Mo4 O9 1.705(7) .
Mo4 O10 1.883(7) .
Mo4 O11 1.739(6) .
